MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02662727

Type: Neutral
Formula: C₁₉H₁₆O₃

SMILES:

O(C(=O)c1ccc(OCC)cc1)c1c2c(ccc1)cccc2

InChI:

InChI=1/C19H16O3/c1-2-21-16-12-10-15(11-13-16)19(20)22-18-9-5-7-14-6-3-4-8-17(14)18/h3-13H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.07 kcal/mol

Physical Properties
Molecular Weight: 292.334 g/mol	logS: -5.75441	SlogP: 4.4577	Reactive groups: 0

Topological Properties
Globularity: 0.0517496	Sterimol/B1: 2.49146	Sterimol/B2: 4.73473	Sterimol/B3: 4.77395
Sterimol/B4: 5.2535	Sterimol/L: 17.4588

Surface and Volume Properties
Accessible surface: 548.634	Positive charged surface: 313.741	Negative charged surface: 226.794	Volume: 289.25
Hydrophobic surface: 493.999	Hydrophilic surface: 54.635

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.